Make Fermi Energy Optional for FHI-aims
Summary
Make the Fermi energy an optional output because it is not always reported by FHI-aims.
Checklist
Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request title.
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- [x] Code is in the standard Python style.
The easiest way to handle this is to run the following in the correct sequence on
your local machine. Start with running
ruffandruff formaton your new code. This will automatically reformat your code to PEP8 conventions and fix many linting issues. - [x] Doc strings have been added in the Numpy docstring format. Run ruff on your code.
- [x] Type annotations are highly encouraged. Run mypy to type check your code.
- [x] Tests have been added for any new functionality or bug fixes.
- [x] All linting and tests pass.
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Codecov Report
Attention: Patch coverage is 66.66667% with 1 lines in your changes are missing coverage. Please review.
Project coverage is 76.90%. Comparing base (
29a5731) to head (b29f038). Report is 10 commits behind head on main.
:exclamation: Current head b29f038 differs from pull request most recent head 74f1c4e. Consider uploading reports for the commit 74f1c4e to get more accurate results
Additional details and impacted files
@@ Coverage Diff @@
## main #793 +/- ##
==========================================
+ Coverage 74.94% 76.90% +1.95%
==========================================
Files 136 122 -14
Lines 10513 9110 -1403
Branches 1643 1430 -213
==========================================
- Hits 7879 7006 -873
+ Misses 2143 1675 -468
+ Partials 491 429 -62
| Files | Coverage Δ | |
|---|---|---|
| src/atomate2/aims/schemas/calculation.py | 71.42% <66.66%> (-0.35%) |
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@tpurcell90 can you check again? Something does not seem to work!
Sorry I thought this was done already it should be fixed now